Crystallography Open Database

Information card for entry 1548345

Preview

Coordinates	1548345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 N2 O3 S
Calculated formula	C39 H39 N2 O3 S
SMILES	C1(=O)C2=C(c3ccccc3N1Cc1ccccc1)[C@H]1[C@@H]3CC[C@H]([C@H]1c1c(cccc21)C(C)(C)NS(=O)(=O)c1ccc(cc1)C)C3.C1(=O)C2=C(c3ccccc3N1Cc1ccccc1)[C@@H]1[C@H]3CC[C@@H]([C@@H]1c1c(cccc21)C(C)(C)NS(=O)(=O)c1ccc(cc1)C)C3
Title of publication	The vinylogous Catellani reaction: a combined computational and experimental study.
Authors of publication	Yamamoto, Y.; Murayama, T.; Jiang, J.; Yasui, T.; Shibuya, M.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	5
Pages of publication	1191 - 1199
a	16.5942 ± 0.0007 Å
b	8.7199 ± 0.0004 Å
c	21.4742 ± 0.001 Å
α	90°
β	93.516 ± 0.001°
γ	90°
Cell volume	3101.5 ± 0.2 Å³
Cell temperature	123 ± 0.2 K
Ambient diffraction temperature	123 ± 0.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228692 (current)	2019-11-17	cif/ Updating files of 1548345 Original log message: Adding full bibliography for 1548345.cif.	1548345.cif
203847	2017-12-01	cif/ Adding structures of 1548345 via cif-deposit CGI script.	1548345.cif